N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine

C27H29ClN6O3S — CID 134553077

About N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine

N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine (PubChem CID 134553077) has the molecular formula C27H29ClN6O3S and a molecular weight of 553.09 g/mol. Its IUPAC name is N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine
• PubChem CID: 134553077
• Molecular Formula: C27H29ClN6O3S
• Molecular Weight: 553.09 g/mol
• Exact Mass: 552.17
• IUPAC Name: N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSCCc2ncc(Cl)cc2C2=CCN(C)CC2)nnc1-c1ccco1
• InChI: InChI=1S/C27H29ClN6O3S/c1-33-12-9-18(10-13-33)20-16-19(28)17-29-21(20)11-15-38-32-27-31-30-26(24-8-5-14-37-24)34(27)25-22(35-2)6-4-7-23(25)36-3/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,31,32)
• InChIKey: YXVAVUOFVUEDJS-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 90.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.09
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine?

The IUPAC name of N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine (CID 134553077) is N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine.

What is the SMILES notation for N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine?

The canonical SMILES for N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSCCc2ncc(Cl)cc2C2=CCN(C)CC2)nnc1-c1ccco1.

What is the InChIKey of N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine?

The InChIKey is YXVAVUOFVUEDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3S/c1-33-12-9-18(10-13-33)20-16-19(28)17-29-21(20)11-15-38-32-27-31-30-26(24-8-5-14-37-24)34(27)25-22(35-2)6-4-7-23(25)36-3/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,31,32).

What are the key properties of N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine?

N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 553.09 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-chloro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-pyridinyl]ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134553077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).